2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene

C8H5BrF3IO — CID 170997750

IUPAC2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(I)cc1CBr
InChIInChI=1S/C8H5BrF3IO/c9-4-5-3-6(13)1-2-7(5)14-8(10,11)12/h1-3H,4H2
InChIKeyUMXLEUXPHJGHTR-UHFFFAOYSA-N
MW380.93 g/mol
LogP4.08
Rot. Bonds2

About 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene

2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene (PubChem CID 170997750) has the molecular formula C8H5BrF3IO and a molecular weight of 380.93 g/mol. Its IUPAC name is 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
PubChem CID170997750
Molecular FormulaC8H5BrF3IO
Molecular Weight380.93 g/mol
Exact Mass379.85
IUPAC Name2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(I)cc1CBr
InChIInChI=1S/C8H5BrF3IO/c9-4-5-3-6(13)1-2-7(5)14-8(10,11)12/h1-3H,4H2
InChIKeyUMXLEUXPHJGHTR-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.93
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
1,4-diiodo-2-(trifluoromethoxy)benzene
CID 146764437
4-iodo-1-methoxy-2-(trifluoromethoxy)benzene
CID 68685486
4-iodo-2-(trifluoromethoxy)phenol
CID 151053566
1-(difluoromethoxy)-4-iodo-2-(trifluoromethoxy)benzene
CID 170998457
5-iodo-2-(trifluoromethoxy)benzonitrile
CID 121228614
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
CID 172779089
4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 119014137
5-iodo-2-(trifluoromethoxy)benzenesulfonamide
CID 170998338
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene (CID 170997750) is 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(I)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene?
The InChIKey is UMXLEUXPHJGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3IO/c9-4-5-3-6(13)1-2-7(5)14-8(10,11)12/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene?
2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene has a molecular weight of 380.93 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 170997750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).